4-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[(2-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 690895
• 分子式: C28H28FN3O4
• 平均质量: 489.5380232
• 单一同位素质量: 489.20638461
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(ccc(c2)OC)OC)CC1)Cc1c(F)cccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1F)OC
• InChI: InChI=1S/C28H28FN3O4/c1-35-21-10-11-25(36-2)20(16-21)17-30-12-14-31(15-13-30)24-9-5-7-22-26(24)28(34)32(27(22)33)18-19-6-3-4-8-23(19)29/h3-11,16H,12-15,17-18H2,1-2H3
• InChIKey: KRAHDIZMTWENQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[(2-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(2,5-dimethoxybenzyl)-1-piperazinyl]-2-(2-fluorobenzyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.724961
• LogD (pH = 7.4): 4.0267205
• Log P: 4.148568
• 摩尔折射率: 137.0582 cm^3
• 极化性: 51.004665 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.29
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5